(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde

C9H7NO3 — CID 91622761

IUPAC(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCO/N=C1\C=CC=C(C=O)C1=C=O
InChIInChI=1S/C9H7NO3/c1-13-10-9-4-2-3-7(5-11)8(9)6-12/h2-5H,1H3/b10-9+
InChIKeyGHVAEUHROGBRSR-MDZDMXLPSA-N
MW177.16 g/mol
LogP0.44
Rot. Bonds2

About (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde

(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 91622761) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID91622761
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCO/N=C1\C=CC=C(C=O)C1=C=O
InChIInChI=1S/C9H7NO3/c1-13-10-9-4-2-3-7(5-11)8(9)6-12/h2-5H,1H3/b10-9+
InChIKeyGHVAEUHROGBRSR-MDZDMXLPSA-N
XLogP0.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde (CID 91622761) is (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde is CO/N=C1\C=CC=C(C=O)C1=C=O.
What is the InChIKey of (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is GHVAEUHROGBRSR-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-10-9-4-2-3-7(5-11)8(9)6-12/h2-5H,1H3/b10-9+.
What are the key properties of (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde?
(5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-methoxyimino-6-(oxomethylidene)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 91622761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).